6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C26H17F3N4O2 — CID 46554274

IUPAC6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2cccc(C#Cc3ccccn3)c2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H17F3N4O2/c1-17-15-23(34)24(32-33(17)22-11-3-2-10-21(22)26(27,28)29)25(35)31-20-9-6-7-18(16-20)12-13-19-8-4-5-14-30-19/h2-11,14-16H,1H3,(H,31,35)
InChIKeyCANYMMHTWLEZBJ-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.61
Rot. Bonds3

About 6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 46554274) has the molecular formula C26H17F3N4O2 and a molecular weight of 474.44 g/mol. Its IUPAC name is 6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID46554274
Molecular FormulaC26H17F3N4O2
Molecular Weight474.44 g/mol
Exact Mass474.13
IUPAC Name6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2cccc(C#Cc3ccccn3)c2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H17F3N4O2/c1-17-15-23(34)24(32-33(17)22-11-3-2-10-21(22)26(27,28)29)25(35)31-20-9-6-7-18(16-20)12-13-19-8-4-5-14-30-19/h2-11,14-16H,1H3,(H,31,35)
InChIKeyCANYMMHTWLEZBJ-UHFFFAOYSA-N
XLogP4.61
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-(3-methylphenyl)-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8871596
6-methyl-4-oxo-N-pyridin-3-yl-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 51239028
6-methyl-4-oxo-N-[3-(1H-pyrazol-5-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46412484
N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43072915
N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 18147874
N-(4-amino-3,5-dichlorophenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46665346
N-(6-methoxy-3-pyridinyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 40708409
6-methyl-4-oxo-N-[4-(1,3-thiazol-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 34067638
6-methyl-N-(5-methyl-2-pyridinyl)-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 25333423
N-[4-[(2-methoxyacetyl)amino]phenyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 35335393
6-methyl-4-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46803536
6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyridazine-3-carboxamide
CID 24655009

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 46554274) is 6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)Nc2cccc(C#Cc3ccccn3)c2)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is CANYMMHTWLEZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O2/c1-17-15-23(34)24(32-33(17)22-11-3-2-10-21(22)26(27,28)29)25(35)31-20-9-6-7-18(16-20)12-13-19-8-4-5-14-30-19/h2-11,14-16H,1H3,(H,31,35).
What are the key properties of 6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 46554274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).